8020-4929 Screening compound: ethyl 4-(2H-1,3-benzodioxol-5-yl)-6-({[(2-chlorophenyl)methyl]amino}methyl)-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate

8020-4929 Screening compound: ethyl 4-(2H-1,3-benzodioxol-5-yl)-6-({[(2-chlorophenyl)methyl]amino}methyl)-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
8020-4929 Screening compound: ethyl 4-(2H-1,3-benzodioxol-5-yl)-6-({[(2-chlorophenyl)methyl]amino}methyl)-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 8020-4929
ethyl 4-(2H-1,3-benzodioxol-5-yl)-6-({[(2-chlorophenyl)methyl]amino}methyl)-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate

Available from 1 mg

Formats:

  • Glass Vials (4ml Glass Vials VWR #97047-678)
  • 96-tube racks (Matrix #4247 96-well 1.4ml sealed with capmats, empty cols 1 & 12, 100uL of 10mM)

Shiptime: 1 week worldwide delivery in most cases

Compound Identifiers

ChemDiv Compound ID

8020-4929

Molecular Formula

C22H22ClN3O5 (C22 H22 ClN3 O5)

Compound Name

ethyl 4-(2H-1,3-benzodioxol-5-yl)-6-({[(2-chlorophenyl)methyl]amino}methyl)-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate

IUPAC name

ethyl 4-(2H-13-benzodioxol-5-yl)-6-({[(2-chlorophenyl)methyl]amino}methyl)-2-oxo-1234-tetrahydropyrimidine-5-carboxylate

SMILES

CCOC(C(C(c(cc1)cc2c1OCO2)N1)=C(CNCc(cccc2)c2Cl)NC1=O)=O

InChI

InChI=1S/C22H22ClN3O5/c1-2-29-21(27)19-16(11-24-10-14-5-3-4-6-15(14)23)25-22(28)26-20(19)13-7-8-17-18(9-13)31-12-30-17/h3-9,20,24H,2,10-12H2,1H3,(H2,25,26,28)/t20-/m1/s1

InChI Key

GGXCXLFUDAFLPL-HXUWFJFHSA-N

MDL Number (MFCD)

MFCD06166758

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

443.89

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

3.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

3.248

Distribution Coefficient, logD

3.248

Water Solubility, LogSw

-3.54

Polar Surface Area

85.933

Acid Dissociation Constant (pKa)

5.79

Base Dissociation Constant (pKb)

10.82

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

27.27

8020-4929 in Drug Discovery

Included in Screening Libraries

Antiviral Library (67538 compounds)

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

CNS targets activity set (6557 compounds)

Dark Chemical Matter Library (18430 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Antiviral
  • Infections
  • Immune system
Structure:
  • Pool

References: we are preparing a list of scientific research reports with 8020-4929 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8020-4929?
Check Price and Availability of 8020-4929, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of 8020-4929 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8020-4929
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8020-4929
  • 0.5–50 mg of dry powder sample in single glass vials, custom vials
  • DMSO solutions frozen 10μl–250μl@10mM (96 and 384 format)

Custom synthesis of 8020-4929 available by request